4-amino-2-chloro-N-[3-(diethylamino)propyl]benzamide hydrochloride

• ChemBase ID: 240760
• Molecular Formular: C14H23Cl2N3O
• Molecular Mass: 320.25792
• Monoisotopic Mass: 319.12181773
• SMILES: c1(c(cc(cc1)N)Cl)C(=O)NCCCN(CC)CC.Cl
• Canonical SMILES: CCN(CCCNC(=O)c1ccc(cc1Cl)N)CC.Cl
• InChI: InChI=1S/C14H22ClN3O.ClH/c1-3-18(4-2)9-5-8-17-14(19)12-7-6-11(16)10-13(12)15;/h6-7,10H,3-5,8-9,16H2,1-2H3,(H,17,19);1H
• InChIKey: BIHRTZVXEXFCPG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloro-N-[3-(diethylamino)propyl]benzamide hydrochloride
• IUPAC Traditional name: 4-amino-2-chloro-N-[3-(diethylamino)propyl]benzamide hydrochloride
• Synonyms: 4-amino-2-chloro-N-[3-(diethylamino)propyl]benzamide hydrochloride

Database IDs

• MDL Number: MFCD22392209
• PubChem SID: 164296670
• PubChem CID: 71756623

CALCULATED PROPERTIES

• Acid pKa: 14.353428
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8282876
• LogD (pH = 7.4): -0.7891574
• Log P: 1.6149011
• Molar Refractivity: 81.92 cm^3
• Polarizability: 30.60221 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.742

Product Information

• Purity: 95%